6A3N
Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-04-21 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 104.110, 104.110, 269.079 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.460 - 2.600 |
R-factor | 0.24916 |
Rwork | 0.248 |
R-free | 0.28022 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4qge |
RMSD bond length | 0.009 |
RMSD bond angle | 1.249 |
Data reduction software | CrysalisPro (38.41) |
Data scaling software | CrysalisPro (38.41) |
Phasing software | PHASER (1.10) |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.460 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.173 | 0.551 |
Number of reflections | 46482 | |
<I/σ(I)> | 10.1 | 2.8 |
Completeness [%] | 99.9 | 99.2 |
Redundancy | 6.7 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 2.5M Na formate, 0.1M HEPES (pH 7.5), 5% xylitol |